5-(3-acetylphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 611656
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C19H20N4O4/c1-12-7-17(27-22-12)10-23(3)19(25)18-9-15(20-21-18)11-26-16-6-4-5-14(8-16)13(2)24/h4-9H,10-11H2,1-3H3,(H,20,21)
• InChIKey: VVCOIIADJWTXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1460961
• LogD (pH = 7.4): 1.1452295
• Log P: 1.1461129
• 摩尔折射率: 100.1249 cm^3
• 极化性: 36.90437 Å^3
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.83
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7